6-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-9H-purine

• ChemBase ID: 743219
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2)C)C
• InChI: InChI=1S/C18H24N8O/c1-12(2)8-13-9-14(24(3)23-13)18(27)26-6-4-25(5-7-26)17-15-16(20-10-19-15)21-11-22-17/h9-12H,4-8H2,1-3H3,(H,19,20,21,22)
• InChIKey: XHKDAJBROGZEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-1-yl}-9H-purine
• Synonyms: 6-{4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839064
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1368902
• LogD (pH = 7.4): 1.2407777
• Log P: 1.2455004
• Molar Refractivity: 114.4682 cm^3
• Polarizability: 38.29596 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.19
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4